PDB-4x1w: Crystal structure of unbound RHDVb P domain

ID or keywords:

Entry

Database: PDB / ID: 4x1w

Title

Crystal structure of unbound RHDVb P domain

Components

VP1

Keywords

VIRAL PROTEIN / Major Capsid Protein / Capsid spike / Protruding domain / Dimer / HBGA binding

Function / homology

Calicivirus coat protein / Calicivirus coat protein / VP1

Function and homology information

Biological species

Rabbit hemorrhagic disease virus

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.95 Å

Authors

Leuthold, M.M. / Hansman, G.S.

Citation

Journal: J.Virol. / Year: 2015
Title: Structural analysis of a rabbit hemorrhagic disease virus binding to histo-blood group antigens.
Authors: Leuthold, M.M. / Dalton, K.P. / Hansman, G.S.

History

Deposition	Nov 25, 2014	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Jan 14, 2015	Provider: repository / Type: Initial release
Revision 1.1	Feb 4, 2015	Group: Database references
Revision 1.2	Jan 10, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	4x1w.cif.gz	501.9 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4x1w_validation.pdf.gz	463.1 KB	Display	wwPDB validaton report
Full document	4x1w_full_validation.pdf.gz	469.2 KB	Display
Data in XML	4x1w_validation.xml.gz	53.7 KB	Display
Data in CIF	4x1w_validation.cif.gz	78.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/x1/4x1w ftp://data.pdbj.org/pub/pdb/validation_reports/x1/4x1w	HTTPS FTP

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Related structure data

Related structure data	4x1xC 4x1zC 4egtS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4x1x-d 6ep3-d 2bdm-d 4y17-2 4byy-d 5zv9-d 6l7g-2 4egt-d 4i2s-d 1o96-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (2)

Deposited unit

A: VP1

B: VP1

C: VP1

D: VP1

hetero molecules

137 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: VP1

B: VP1

hetero molecules

defined by author&software
68.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: VP1

D: VP1

hetero molecules

defined by author&software
68.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	59.190, 83.130, 118.290
Angle α, β, γ (deg.)	90.000, 93.210, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A
2	1	chain B
3	1	chain C
4	1	chain D

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: SER / Beg label comp-ID: SER / End auth comp-ID: LEU / End label comp-ID: LEU / Auth seq-ID: 238 - 569 / Label seq-ID: 1 - 332

Dom-ID	Selection details	Auth asym-ID	Label asym-ID
1	chain A	A	A
2	chain B	B	B
3	chain C	C	C
4	chain D	D	D

Details

The biological unit is a dimer. There are 2 biological units in the asymmetric unit (chains A & B and chains C & D

#1: Protein	VP1 Mass: 34229.785 Da / Num. of mol.: 4 / Fragment: UNP residues 238-569 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Rabbit hemorrhagic disease virus / Gene: VP1 / Production host: Escherichia coli (E. coli) / References: UniProt: I7FLU3
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 901 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.12 Å³/Da / Density % sol: 42.04 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 4 / Details: Lithium chloride, PEG 6000, Citric Acid

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

ESRF

/ Beamline: ID23-1 / Wavelength: 0.984463 Å

Detector

Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Sep 10, 2013

Radiation

Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.984463 Å / Relative weight: 1

Reflection

Resolution: 1.95→19.8 Å / Num. obs: 83210 / % possible obs: 99.6 % / Observed criterion σ(I): -3 / Redundancy: 4.6 % / B_iso Wilson estimate: 20.24 Å² / R_merge F obs: 0.991 / R_merge(I) obs: 0.166 / R_rim(I) all: 0.187 / Χ²: 0.945 / Net I/σ(I): 7.82 / Num. measured all: 384589

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Highest resolution (Å)	R_merge F obs	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	R_rim(I) all	% possible all
1.95-2		0.65	0.768	1.35	17449	6178	6082	0.935	98.4
2-2.06		0.734	0.67	1.7	19077	5968	5907	0.801	99
2.06-2.12		0.82	0.622	2.69	28983	5877	5867	0.697	99.8
2.12-2.18		0.857	0.533	3.17	28296	5656	5653	0.596	99.9
2.18-2.25		0.885	0.481	3.56	26478	5476	5468	0.54	99.9
2.25-2.33		0.911	0.411	4.07	24935	5320	5308	0.463	99.8
2.33-2.42		0.929	0.343	4.64	23025	5132	5111	0.388	99.6
2.42-2.52		0.948	0.32	5.55	25162	4936	4933	0.357	99.9
2.52-2.63		0.957	0.285	6.26	23807	4738	4736	0.319	100
2.63-2.76		0.967	0.233	7.58	22184	4525	4523	0.261	100
2.76-2.91		0.977	0.203	8.55	21335	4305	4303	0.227	100
2.91-3.08		0.977	0.157	10.25	18711	4115	4105	0.178	99.8
3.08-3.3		0.985	0.138	12.48	19612	3862	3856	0.154	99.8
3.3-3.56		0.991	0.114	14.69	18037	3525	3523	0.127	99.9
3.56-3.9		0.993	0.096	16.86	16614	3327	3322	0.107	99.8
3.9-4.36		0.993	0.077	18.81	14084	2997	2988	0.087	99.7
4.36-5.03		0.994	0.069	19.7	12397	2628	2620	0.078	99.7
5.03-6.17		0.996	0.07	19.51	11583	2250	2249	0.078	100
6.17-8.72		0.996	0.062	19.54	8356	1757	1754	0.07	99.8
	8.72	0.996	0.052	23.96	4464	998	902	0.059	90.4

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Processing

Software

Name	Version	Classification
XDS		data reduction
PHENIX		refinement
PDB_EXTRACT	3.15	data extraction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4egt

4egt

Resolution: 1.95→19.798 Å / SU ML: 0.23 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 23 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2124	4160	5 %
R_work	0.1798	79014	-
obs	0.1814	83174	99.65 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 141.55 Å² / B_iso mean: 25.8415 Å² / B_iso min: 5.71 Å²

Refinement step

Cycle: final / Resolution: 1.95→19.798 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9659	0	27	901	10587
B_iso mean	-	-	29.71	30.48	-
Num. residues	-	-	-	-	1327

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	9960
X-RAY DIFFRACTION	f_angle_d	0.981	13677
X-RAY DIFFRACTION	f_chiral_restr	0.039	1536
X-RAY DIFFRACTION	f_plane_restr	0.005	1814
X-RAY DIFFRACTION	f_dihedral_angle_d	11.044	3386

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	5900	X-RAY DIFFRACTION	7.499	TORSIONAL
1	2	B	5900	X-RAY DIFFRACTION	7.499	TORSIONAL
1	3	C	5900	X-RAY DIFFRACTION	7.499	TORSIONAL
1	4	D	5900	X-RAY DIFFRACTION	7.499	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.9499-1.9721	0.3745	138	0.3105	2624	2762	98
1.9721-1.9953	0.32	134	0.2902	2534	2668	98
1.9953-2.0196	0.3234	138	0.2818	2625	2763	99
2.0196-2.0451	0.2921	138	0.2671	2617	2755	99
2.0451-2.072	0.3068	136	0.2592	2593	2729	100
2.072-2.1003	0.286	138	0.2356	2626	2764	100
2.1003-2.1303	0.2493	139	0.2191	2649	2788	100
2.1303-2.1621	0.2714	137	0.2089	2601	2738	100
2.1621-2.1958	0.2499	141	0.2043	2671	2812	100
2.1958-2.2318	0.2616	137	0.214	2606	2743	100
2.2318-2.2702	0.2799	138	0.2297	2621	2759	100
2.2702-2.3114	0.2532	137	0.209	2610	2747	100
2.3114-2.3558	0.2256	139	0.2018	2635	2774	100
2.3558-2.4038	0.2612	138	0.2046	2629	2767	99
2.4038-2.456	0.2629	139	0.1976	2631	2770	100
2.456-2.513	0.2448	138	0.1963	2631	2769	100
2.513-2.5757	0.2503	139	0.193	2636	2775	100
2.5757-2.6452	0.2143	139	0.1917	2629	2768	100
2.6452-2.7229	0.2532	138	0.187	2635	2773	100
2.7229-2.8105	0.2009	140	0.1892	2646	2786	100
2.8105-2.9107	0.2126	137	0.1812	2619	2756	100
2.9107-3.0268	0.2051	139	0.1723	2637	2776	100
3.0268-3.164	0.18	139	0.1628	2644	2783	100
3.164-3.3301	0.2154	140	0.1606	2651	2791	100
3.3301-3.5376	0.1712	140	0.1552	2659	2799	100
3.5376-3.809	0.1924	140	0.1471	2652	2792	100
3.809-4.189	0.146	140	0.1329	2657	2797	100
4.189-4.7877	0.1364	139	0.1257	2646	2785	100
4.7877-6.004	0.1514	141	0.1396	2685	2826	100
6.004-19.7985	0.1639	144	0.1528	2715	2859	100

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	2.6155	4.2208	2.8365	6.8396	4.5791	3.0791	-0.6427	0.4227	0.0446	-0.7936	0.0497	0.0374	0.4943	0.0153	0.6117	0.3866	0.0203	0.0197	0.3147	-0.0179	0.3416	23.6857	-129.7578	174.272
2	0.1765	0.2327	0.0881	1.9828	0.1361	0.8535	-0.0475	-0.0404	-0.0414	-0.025	0.0766	0.0301	-0.0272	0.0242	-0.0411	0.158	0.0174	0.0073	0.1959	-0.0199	0.3341	27.6437	-122.3926	186.6333
3	3.8227	-1.8916	-2.4996	8.2405	6.0518	8.9751	-0.1074	-0.3162	0.1206	-0.6337	-0.0281	0.2223	-0.7526	0.2751	0.129	0.175	0.0125	-0.0757	0.2049	-0.0135	0.3826	33.5878	-103.881	186.797
4	0.4533	-0.5089	-0.697	4.0891	0.2656	3.4406	-0.0314	-0.4162	0.4655	0.2665	0.0064	-0.2643	0.0039	0.0585	0.0775	0.1859	-0.0106	0.0108	0.2013	-0.0427	0.3763	37.4272	-98.5938	201.7994
5	4.9863	-0.0742	-0.2193	2.3007	2.4585	2.6266	-0.2542	0.2339	0.9545	-0.6748	-0.3449	0.4058	-1.0742	0.2165	0.5282	0.3211	0.0193	-0.0856	0.2419	0.022	0.3467	23.7515	-103.2743	185.23
6	1.2502	0.1007	0.0091	1.2977	-0.2056	1.0916	-0.0082	-0.1447	0.0669	0.0648	-0.0443	0.0748	-0.072	-0.0843	0.0369	0.1688	0.0225	-0.0043	0.1816	-0.0421	0.2494	36.0933	-105.1858	199.1837
7	1.1571	0.6763	0.1554	2.1107	0.1945	0.5563	0.0023	-0.1216	0.0154	0.1081	-0.0286	0.1434	-0.0155	-0.0715	0.0339	0.1505	0.0259	0.0179	0.1689	-0.0202	0.2103	32.9187	-118.546	196.5051
8	3.9978	-0.7209	4.4236	1.7224	-1.2517	6.9998	-0.0247	0.1657	-0.3442	0.1462	0.0858	-0.1698	-0.0209	0.3058	-0.0612	0.1569	0.0006	0.0321	0.1499	-0.0314	0.3206	34.5437	-125.0694	188.6511
9	1.294	-0.0448	0.7555	0.6719	0.4738	1.9058	-0.0476	-0.0708	-0.1555	-0.0179	0.0047	0.1573	0.0373	-0.2503	0.0357	0.1755	-0.0144	0.0093	0.2127	-0.0068	0.4042	20.898	-133.3111	184.3648
10	2.7445	1.0454	-0.5558	2.4949	0.6576	3.7135	0.0129	-0.0266	-0.2269	0.2049	-0.0559	0.2092	0.2384	-0.0933	0.0175	0.1842	0.0004	0.0098	0.1322	0.0026	0.3186	24.202	-139.8721	183.9318
11	6.659	-0.8723	2.0271	1.366	2.3472	6.1967	0.1748	-0.0515	0.2567	0.1725	-0.3319	0.3441	0.4564	-0.8081	0.1654	0.1933	-0.0485	0.0291	0.2572	0.0462	0.2674	37.1362	-117.034	168.3076
12	0.7998	-0.141	1.5258	2.9599	-1.2437	3.1207	0.0774	-0.0153	-0.0806	0.0887	-0.1366	-0.0754	-0.02	0.0058	0.0691	0.1191	-0.0116	0.0092	0.1773	-0.013	0.2423	48.2191	-117.9502	168.751
13	5.9727	0.0219	2.703	0.7354	-0.8218	2.1411	0.0642	-0.23	-0.2425	0.0627	-0.0785	-0.2203	-0.0805	-0.0242	0.0082	0.1432	0.0139	0.0378	0.1719	0.0188	0.1985	59.3032	-111.4058	192.247
14	6.5121	3.9991	1.24	4.931	1.8108	6.5366	0.3683	-0.6016	-1.3468	0.3479	-0.4945	0.3307	1.0713	0.0094	0.0948	0.3301	0.0281	-0.0224	0.2215	0.0808	0.503	57.9653	-126.8285	182.7396
15	0.8737	0.0035	-0.0284	0.8867	-0.0746	1.6216	-0.0524	-0.0615	-0.0157	-0.0081	0.0278	-0.0441	-0.0252	0.0225	0.0245	0.1481	0.0103	-0.0244	0.1644	-0.0052	0.2876	58.561	-109.7488	187.176
16	0.7683	0.2683	0.8353	0.0312	0.2917	3.3305	-0.0249	-0.0361	0.1255	-0.0644	0.0308	0.0205	-0.2111	-0.0081	-0.0073	0.1619	-0.0003	0.0119	0.1544	0.0119	0.2636	50.8595	-108.3764	173.0142
17	3.041	1.1612	0.4787	7.409	-0.3325	3.3355	0.2907	1.3169	-1.0728	-2.0644	0.2845	1.8185	0.9461	-1.9892	-0.7141	0.5979	-0.0505	-0.1779	0.7251	-0.0767	0.5638	37.6529	-97.3059	179.2237
18	4.9568	1.0494	-0.2169	2.8929	-1.9374	8.1206	-0.1199	-0.1847	0.689	-0.1126	0.114	0.5882	-0.5107	-0.3037	0.0171	0.073	0.0273	-0.0528	0.252	0.0229	0.3182	42.5178	-107.9222	171.2425
19	1.148	0.5914	0.2397	2.751	-0.9404	2.2552	0.0347	0.0401	-0.0367	-0.1329	-0.0382	0.2635	0.0574	-0.2014	0.0052	0.1548	0.0147	-0.0066	0.2166	-0.0348	0.2552	39.8123	-117.3334	158.886
20	4.9542	-0.237	-0.0038	8.8015	-0.6957	4.908	0.0211	0.3073	0.1224	-0.0092	-0.106	-0.1916	0.1739	-0.297	0.0641	0.1533	-0.0121	-0.0333	0.2443	-0.0247	0.1897	38.468	-116.5369	150.7228
21	9.5392	1.8672	5.8028	2.3912	0.3167	3.865	-0.4644	0.4542	0.5159	-0.5112	-0.2509	0.3526	-0.0556	0.129	0.7702	0.3641	0.084	-0.0536	0.229	-0.0291	0.3726	-1.409	-138.8065	113.7978
22	0.2018	-0.273	0.5092	2.6009	-0.485	1.1349	-0.0526	-0.0084	-0.0145	0.0123	0.0056	0.0962	-0.0617	-0.1118	0.0351	0.1262	-0.0083	0.0275	0.2073	-0.058	0.3246	0.7095	-131.1782	126.3619
23	4.0777	-4.7466	-4.1291	7.5849	6.9155	7.5335	0.3249	-0.1035	-0.0631	-1.1234	-0.4001	0.228	-0.7715	-0.0683	0.1314	0.2003	-0.0023	-0.0045	0.242	-0.0535	0.3531	6.5103	-112.2448	127.3278
24	1.8241	0.5859	0.8101	1.8074	-0.0373	2.0469	-0.0582	-0.1105	0.3181	0.0918	-0.0249	0.3461	-0.1716	0.0288	0.0988	0.1375	0.0082	0.0365	0.1977	-0.064	0.3577	5.7073	-111.4428	137.7169
25	2.4456	3.6218	-1.529	8.0475	-2.4512	1.3286	0.0868	-0.2191	0.0473	0.0978	-0.1832	0.1197	-0.1452	-0.0151	0.0863	0.1275	0.0034	-0.0171	0.1872	-0.0603	0.2592	14.0164	-111.7775	137.1859
26	1.4798	0.6964	0.3495	1.1987	0.386	0.6408	0.0111	-0.2155	0.1447	0.1182	-0.0859	0.1471	0.0274	-0.1461	0.0835	0.1532	-0.0078	0.0233	0.1929	-0.0365	0.2677	4.8961	-119.5345	139.3516
27	5.403	2.262	2.2726	1.399	0.7074	1.8852	-0.105	-0.1723	-0.3788	0.0652	0.012	0.1538	0.0191	-0.1011	0.1385	0.1537	-0.0121	0.0124	0.1358	-0.0391	0.2703	8.3396	-135.4658	134.6099
28	0.0418	0.303	0.1467	2.3987	-0.3103	2.4113	0.0835	-0.033	-0.1699	-0.1317	0.0574	0.2332	0.1433	-0.3204	-0.0869	0.1335	-0.0112	0.0251	0.1853	-0.0329	0.3177	2.3244	-133.7512	124.3988
29	0.4393	-0.2374	-0.4145	2.4495	0.6843	2.0802	-0.0253	0.0156	-0.2273	-0.0114	-0.0549	0.4606	0.155	-0.183	0.0396	0.1614	-0.0456	0.0144	0.1913	-0.0187	0.3877	-3.2536	-144.3282	125.6619
30	5.2906	1.6835	-3.0526	3.649	-0.7026	7.5931	-0.0777	0.0128	0.0679	0.0606	0.1146	0.3256	0.3701	-0.3413	-0.0212	0.187	-0.0198	0.0198	0.1187	-0.0273	0.2505	-3.783	-148.9871	122.1906
31	6.7662	-3.7083	1.6835	7.482	-1.8513	6.333	0.4308	-0.0195	0.6485	-0.1019	-0.6084	-0.06	0.705	-0.1942	0.1603	0.2415	0.003	-0.0324	0.2701	0.0104	0.3539	8.6596	-132.2681	102.8859
32	0.2851	0.2133	0.4249	1.7152	0.0512	2.5555	-0.0177	0.0445	0.0585	-0.0487	-0.0808	0.0256	-0.0964	-0.1374	0.0996	0.1218	0.0083	0.0077	0.1854	-0.0069	0.2647	19.8454	-125.4693	110.1752
33	5.9433	-2.4031	6.8664	3.1788	-2.8024	7.8977	0.45	-0.4686	-0.281	-0.1078	-0.185	-0.4646	0.7414	-0.4159	-0.3429	0.2023	-0.0349	0.0103	0.2221	0.0098	0.2631	25.3403	-129.4817	128.3203
34	2.1644	0.7352	0.5756	4.1291	2.7779	5.5419	0.002	-0.1457	0.0686	0.1155	-0.0565	-0.195	-0.2258	0.3074	0.0123	0.1232	-0.0246	-0.021	0.1433	0.0188	0.2603	35.6586	-116.5713	136.209
35	4.7263	5.8041	2.4092	7.1111	2.826	8.1886	-0.118	-0.3859	-0.8713	-0.0533	0.0373	-0.5419	0.8051	-0.6311	-0.0486	0.2164	-0.0069	-0.0055	0.1986	0.0675	0.3914	30.9322	-136.0802	124.0953
36	0.8735	-0.3589	0.2995	0.9693	-0.0169	1.3471	-0.0195	0.0039	-0.0742	0.0322	-0.0269	-0.0991	0.0018	0.0319	0.0576	0.1214	-0.0158	-0.0094	0.1328	0.0189	0.2515	31.3563	-119.0155	129.1321
37	1.5411	0.3185	-0.4267	0.8896	1.5876	3.5319	0.0143	-0.0026	0.1594	-0.2397	-0.0387	-0.0087	-0.2363	-0.0757	0.0051	0.1868	0.0183	-0.012	0.1458	0.033	0.2397	23.3244	-115.7013	112.4793
38	1.8831	0.2494	1.0444	1.6629	0.4146	2.2661	-0.0726	0.1237	0.0917	-0.2154	-0.0928	0.1763	-0.261	-0.2145	0.1088	0.1663	0.0576	-0.0182	0.1875	-0.0351	0.2377	15.4801	-125.3907	102.7116
39	4.456	2.9575	-3.6407	7.7057	-2.2709	5.048	0.1535	0.4522	0.7126	-0.135	-0.2538	0.7679	-0.835	-0.3397	0.1014	0.3636	0.0722	-0.1067	0.2916	0.0025	0.2972	13.9727	-112.5481	100.291
40	4.4492	1.5034	-2.0631	2.672	0.5707	4.083	-0.183	0.262	0.3733	-0.179	0.105	0.2807	-0.2405	-0.3178	0.0664	0.2467	0.0672	-0.0788	0.3022	-0.0286	0.2122	11.5504	-124.6272	92.8096

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	(chain A and resid 237:243)	A	237 - 243
2	X-RAY DIFFRACTION	2	(chain A and resid 244:290)	A	244 - 290
3	X-RAY DIFFRACTION	3	(chain A and resid 291:299)	A	291 - 299
4	X-RAY DIFFRACTION	4	(chain A and resid 300:324)	A	300 - 324
5	X-RAY DIFFRACTION	5	(chain A and resid 325:331)	A	325 - 331
6	X-RAY DIFFRACTION	6	(chain A and resid 332:410)	A	332 - 410
7	X-RAY DIFFRACTION	7	(chain A and resid 411:475)	A	411 - 475
8	X-RAY DIFFRACTION	8	(chain A and resid 476:500)	A	476 - 500
9	X-RAY DIFFRACTION	9	(chain A and resid 501:545)	A	501 - 545
10	X-RAY DIFFRACTION	10	(chain A and resid 546:569)	A	546 - 569
11	X-RAY DIFFRACTION	11	(chain B and resid 237:257)	B	237 - 257
12	X-RAY DIFFRACTION	12	(chain B and resid 258:290)	B	258 - 290
13	X-RAY DIFFRACTION	13	(chain B and resid 291:319)	B	291 - 319
14	X-RAY DIFFRACTION	14	(chain B and resid 320:330)	B	320 - 330
15	X-RAY DIFFRACTION	15	(chain B and resid 331:413)	B	331 - 413
16	X-RAY DIFFRACTION	16	(chain B and resid 414:472)	B	414 - 472
17	X-RAY DIFFRACTION	17	(chain B and resid 473:479)	B	473 - 479
18	X-RAY DIFFRACTION	18	(chain B and resid 480:494)	B	480 - 494
19	X-RAY DIFFRACTION	19	(chain B and resid 495:553)	B	495 - 553
20	X-RAY DIFFRACTION	20	(chain B and resid 554:569)	B	554 - 569
21	X-RAY DIFFRACTION	21	(chain C and resid 238:244)	C	238 - 244
22	X-RAY DIFFRACTION	22	(chain C and resid 245:290)	C	245 - 290
23	X-RAY DIFFRACTION	23	(chain C and resid 291:300)	C	291 - 300
24	X-RAY DIFFRACTION	24	(chain C and resid 301:344)	C	301 - 344
25	X-RAY DIFFRACTION	25	(chain C and resid 345:372)	C	345 - 372
26	X-RAY DIFFRACTION	26	(chain C and resid 373:456)	C	373 - 456
27	X-RAY DIFFRACTION	27	(chain C and resid 457:475)	C	457 - 475
28	X-RAY DIFFRACTION	28	(chain C and resid 476:508)	C	476 - 508
29	X-RAY DIFFRACTION	29	(chain C and resid 509:548)	C	509 - 548
30	X-RAY DIFFRACTION	30	(chain C and resid 549:569)	C	549 - 569
31	X-RAY DIFFRACTION	31	(chain D and resid 238:245)	D	238 - 245
32	X-RAY DIFFRACTION	32	(chain D and resid 246:290)	D	246 - 290
33	X-RAY DIFFRACTION	33	(chain D and resid 291:299)	D	291 - 299
34	X-RAY DIFFRACTION	34	(chain D and resid 300:320)	D	300 - 320
35	X-RAY DIFFRACTION	35	(chain D and resid 321:330)	D	321 - 330
36	X-RAY DIFFRACTION	36	(chain D and resid 331:419)	D	331 - 419
37	X-RAY DIFFRACTION	37	(chain D and resid 420:475)	D	420 - 475
38	X-RAY DIFFRACTION	38	(chain D and resid 476:538)	D	476 - 538
39	X-RAY DIFFRACTION	39	(chain D and resid 539:549)	D	539 - 549
40	X-RAY DIFFRACTION	40	(chain D and resid 550:569)	D	550 - 569

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